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PrMg11Cu

Alexandria ALEX

Alex-ID: agm005698586 · Space group: C2/m (#12)

Basic Information

Formula
PrMg11Cu
Alex-ID
agm005698586
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.76
ų
Cell a
5.7013
Å
Cell b
7.6581
Å
Cell c
7.7575
Å
α angle
82.73
°
β angle
68.44
°
γ angle
69.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMg11Cu
Pr
1.00 · 7.7%
Mg
11.00 · 84.6%
Cu
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-0.0532
eV/atom
Corrected total energy
-27.1759
eV
Raw total energy
-27.1759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0485
eV
DOS at Fermi level
6.3497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Pr5Mg41 Mg2Cu Mg

Computed at

2023-06-29 15:05:13.730429

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005698586).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005698586
data_agm005698586
_cell_length_a     5.70125
_cell_length_b     7.65810
_cell_length_c     7.75753
_cell_angle_alpha  82.73480
_cell_angle_beta   68.44060
_cell_angle_gamma  69.87026
_cell_volume       295.76122
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.30020 0.22095 0.20687 1.00000
  Mg2 Mg 0.69980 0.77905 0.79313 1.00000
  Mg3 Mg 0.49292 0.77905 0.20687 1.00000
  Mg4 Mg 0.50708 0.22095 0.79313 1.00000
  Mg5 Mg 0.35373 0.64156 0.65607 1.00000
  Mg6 Mg 0.64627 0.35844 0.34393 1.00000
  Mg7 Mg 0.99019 0.35844 0.65607 1.00000
  Mg8 Mg 0.00981 0.64156 0.34393 1.00000
  Mg9 Mg 0.00000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Mg11 Mg 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
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